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Compound Detail

CHEMBL195749

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CCc1nc(-c2ccc(OCCC(C)CCN3CCN(c4ccncc4)C3=O)cc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195749
Phase Preclinical
Structure Type MOL
InChI Key JQPXDPNYNDNAMJ-UHFFFAOYSA-N
5
Targets
20
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

435.5
MW (Da)
4.43
ALogP
6
HBA
0
HBD
84.6
PSA (Ų)
0.47
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N5O3
MW 435.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.62

Activity Summary

IC50 19 meas. best 9.3
EC50 1 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Enterovirus A71
CHEMBL612436
 EC50 9.3 9.3 0.5 1
Enterovirus
CHEMBL613749
 IC50 9.3 7.965 0.5 8
Coxsackievirus
CHEMBL613750
 IC50 7.34 6.2914 46.0 7
Unchecked
CHEMBL612545
 IC50 6.3 5.9867 500.0 3
rhinovirus A2
CHEMBL612678
 IC50 5.8 5.8 1580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Enterovirus IC50 = 0.5 nM 9.3 In vitro inhibitory concentration against human enterovirus EV71-4643 strain 15887961
Enterovirus IC50 = 0.5 nM 9.3 Inhibitory concentration against human enterovirus EV71 (4643) genotype C 15887961
Enterovirus A71 EC50 = 0.5 nM 9.3 Antiviral activity against Enterovirus A71 31226653
Enterovirus IC50 = 4.0 nM 8.4 Inhibitory concentration against human enterovirus EV71 (2086) genotype C 15887961
Enterovirus IC50 = 10.0 nM 8.0 Inhibitory concentration against human enterovirus EV71 (BrCr) genotype A 15887961
Enterovirus IC50 = 15.0 nM 7.82 In vitro inhibitory concentration against human enterovirus EV71-2231 strain 15887961
Enterovirus IC50 = 15.0 nM 7.82 Inhibitory concentration against human enterovirus EV71 (1743) genotype B 15887961
Enterovirus IC50 = 15.0 nM 7.82 Inhibitory concentration against human enterovirus EV71 (2231) genotype C 15887961
Coxsackievirus IC50 = 46.0 nM 7.34 Inhibitory concentration against Coxsackievirus B1 15887961
Coxsackievirus IC50 = 87.0 nM 7.06 Inhibitory concentration against Coxsackievirus A16 15887961
Coxsackievirus IC50 = 150.0 nM 6.82 Inhibitory concentration against Coxsackievirus A24 15887961
Unchecked IC50 = 500.0 nM 6.3 Inhibitory concentration against Echovirus 9 15887961
Coxsackievirus IC50 = 560.0 nM 6.25 Inhibitory concentration against Coxsackievirus A10 15887961
Unchecked IC50 = 830.0 nM 6.08 Inhibitory concentration against Human rhinovirus 14 15887961
Coxsackievirus IC50 = 1270.0 nM 5.9 Inhibitory concentration against Coxsackievirus B4 15887961
rhinovirus A2 IC50 = 1580.0 nM 5.8 Inhibitory concentration against Human rhinovirus 2 15887961
Unchecked IC50 = 2630.0 nM 5.58 Inhibitory concentration against Echovirus 29 15887961
Coxsackievirus IC50 = 4500.0 nM 5.35 Inhibitory concentration against Coxsackievirus B5 15887961
Coxsackievirus IC50 = 4790.0 nM 5.32 Inhibitory concentration against Coxsackievirus B2 15887961
Enterovirus IC50 = 5460.0 nM 5.26 Inhibitory concentration against human enterovirus EV68 15887961

Literature References

PubMed DOI Target Context # Activities
15887961 10.1021/jm050033v Enterovirus 10
15887961 10.1021/jm050033v Coxsackievirus 10
15887961 10.1021/jm050033v Unchecked 3
15887961 10.1021/jm050033v rhinovirus A2 1
15887961 10.1021/jm050033v ADMET 1
31226653 10.1016/j.ejmech.2019.06.008 Enterovirus A71 1

Data from ChEMBL 36 via Core Engine